N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

C25H30FN5O4 — CID 90419763

About N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 90419763) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 90419763
• Molecular Formula: C25H30FN5O4
• Molecular Weight: 483.54 g/mol
• Exact Mass: 483.23
• IUPAC Name: N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNC(CO)CO)CC3)cc12
• InChI: InChI=1S/C25H30FN5O4/c1-35-23-3-2-17(26)12-20(23)19-4-7-28-24-21(19)13-22(30-24)16-5-10-31(11-6-16)25(34)29-9-8-27-18(14-32)15-33/h2-5,7,12-13,18,27,32-33H,6,8-11,14-15H2,1H3,(H,28,30)(H,29,34)
• InChIKey: WVDXRQVWQYIPQP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 122.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.54
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 90419763) is N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)NCCNC(CO)CO)CC3)cc12.

What is the InChIKey of N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is WVDXRQVWQYIPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O4/c1-35-23-3-2-17(26)12-20(23)19-4-7-28-24-21(19)13-22(30-24)16-5-10-31(11-6-16)25(34)29-9-8-27-18(14-32)15-33/h2-5,7,12-13,18,27,32-33H,6,8-11,14-15H2,1H3,(H,28,30)(H,29,34).

What are the key properties of N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide?

N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dihydroxypropan-2-ylamino)ethyl]-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 90419763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).